2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide

C23H22FN5O3 — CID 129248019

IUPAC2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide
SMILESN#Cc1c(-c2ccc(CCOc3ccccc3C(N)=O)cc2F)nn(C2CCOC2)c1N
InChIInChI=1S/C23H22FN5O3/c24-19-11-14(7-10-32-20-4-2-1-3-17(20)23(27)30)5-6-16(19)21-18(12-25)22(26)29(28-21)15-8-9-31-13-15/h1-6,11,15H,7-10,13,26H2,(H2,27,30)
InChIKeyZSHWCFGTYSLEFO-UHFFFAOYSA-N
MW435.46 g/mol
LogP2.82
Rot. Bonds7

About 2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide

2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide (PubChem CID 129248019) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide.

Molecular Properties

Compound Name2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide
PubChem CID129248019
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC Name2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide
SMILESN#Cc1c(-c2ccc(CCOc3ccccc3C(N)=O)cc2F)nn(C2CCOC2)c1N
InChIInChI=1S/C23H22FN5O3/c24-19-11-14(7-10-32-20-4-2-1-3-17(20)23(27)30)5-6-16(19)21-18(12-25)22(26)29(28-21)15-8-9-31-13-15/h1-6,11,15H,7-10,13,26H2,(H2,27,30)
InChIKeyZSHWCFGTYSLEFO-UHFFFAOYSA-N
XLogP2.82
TPSA129.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 129269915
5-Amino-3-[(1Z)-1-cyano-2-[5-(2-fluorophenyl)furan-2-YL]eth-1-EN-1-YL]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5291683
(R)-Pirtobrutinib
CID 129269918
5-amino-1-(4-cyano-1,4-oxazepan-6-yl)-3-(4-phenoxyphenyl)-1H-pyrazole-4-carboxamide
CID 90118537
5-amino-3-[(Z)-1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5289966
5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)-2-furyl]vinyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5769357
2-[2-[4-[5-Amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide
CID 129247788
5-Amino-3-[3,5-difluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-4-yl)pyrazole-4-carboxamide
CID 129247994
2-[2-[4-[5-Amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide
CID 129248123
5-Amino-3-[2,5-difluoro-4-[[(2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxolan-3-yl)pyrazole-4-carboxamide
CID 129248146
5-Amino-3-[2-fluoro-4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-(oxan-3-yl)pyrazole-4-carboxamide
CID 129248188
5-Amino-3-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]phenyl]-1-[1-(oxolan-3-yl)ethyl]pyrazole-4-carboxamide
CID 129248199

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide?
The IUPAC name of 2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide (CID 129248019) is 2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide.
What is the SMILES notation for 2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide?
The canonical SMILES for 2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide is N#Cc1c(-c2ccc(CCOc3ccccc3C(N)=O)cc2F)nn(C2CCOC2)c1N.
What is the InChIKey of 2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide?
The InChIKey is ZSHWCFGTYSLEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c24-19-11-14(7-10-32-20-4-2-1-3-17(20)23(27)30)5-6-16(19)21-18(12-25)22(26)29(28-21)15-8-9-31-13-15/h1-6,11,15H,7-10,13,26H2,(H2,27,30).
What are the key properties of 2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide?
2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide has a molecular weight of 435.46 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[5-amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide is sourced from PubChem (CID 129248019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).